property_id
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timestamp[us] | dataset_id
string | multiplicity
int32 | software
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list | cauchy_stress
list | cauchy_stress_volume_normalized
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4725572993027414012130057
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| 2025-04-17T17:35:57
|
DS_zjkz9664bapl_0
| 1
|
VASP
|
DFT-PBE
| -611.807851
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| 2025-04-16T20:32:44
|
DS_zjkz9664bapl_0
| 1
|
VASP
|
DFT-PBE
| -623.352404
|
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Ni108
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Ni
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A
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data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
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| 2025-04-16T21:52:07
|
DS_zjkz9664bapl_0
| 1
|
VASP
|
DFT-PBE
| -623.864216
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DFT-PBE
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data/MD/5428/MD_3029330070173112270945428.json
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DS_zjkz9664bapl_0
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data/MD/5428/MD_3029330070173112270945428.json
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DS_zjkz9664bapl_0
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VASP
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28,
28
] | 108
| 1
| 3
|
[
1,
1,
1
] |
[
"test_Snapshot_25_of_40_of_AIMD_NVT_simulation_at_300_K"
] | null |
data/MD/5428/MD_3029330070173112270945428.json
| null | null | null |
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
|
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